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MMsINC code: MMs02589842

Type: Ionized
Formula: C₁₉H₁₂N₃O₃S₂-

SMILES:

S1\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)N(c2ccc(cc2)CC(=O)[O-])C1=S

InChI:

InChI=1/C19H13N3O3S2/c23-17(24)9-11-5-7-12(8-6-11)22-18(25)15(27-19(22)26)10-16-20-13-3-1-2-4-14(13)21-16/h1-8,10H,9H2,(H,20,21)(H,23,24)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6211 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -6.60465	SlogP: 2.26107	Reactive groups: 0

Topological Properties
Globularity: 0.0135812	Sterimol/B1: 2.90389	Sterimol/B2: 3.43341	Sterimol/B3: 3.64069
Sterimol/B4: 6.05995	Sterimol/L: 20.484

Surface and Volume Properties
Accessible surface: 626.354	Positive charged surface: 278.018	Negative charged surface: 348.336	Volume: 338.75
Hydrophobic surface: 371.946	Hydrophilic surface: 254.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02589841
OTAVA-ZINC05235965